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Geometry for C5H8 (1,2-Pentadiene) 1A' C1

1910171554
InChI=1S/C5H8/c1-3-5-4-2/h5H,1,4H2,2H3 INChIKey=LVMTVPFRTKXRPH-UHFFFAOYSA-N

MP2/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3881 0.4906 0.0001   1.3924 -0.4781 0.0000
C2 1.4615 -1.0336 -0.0000   1.4522 1.0467 -0.0000
C3 -0.0236 1.0337 0.0002   -0.0144 -1.0339 0.0002
C4 -1.1065 0.2880 -0.0009   -1.1039 -0.2978 -0.0009
C5 -2.1879 -0.4595 0.0003   -2.1920 0.4399 0.0003
H6 1.9121 0.8904 -0.8774   1.9199 -0.8732 -0.8775
H7 1.9120 0.8902 0.8777   1.9199 -0.8731 0.8776
H8 0.9640 -1.4445 0.8826   0.9510 1.4530 0.8827
H9 2.5021 -1.3694 0.0002   2.4897 1.3918 0.0002
H10 0.9644 -1.4443 -0.8830   0.9514 1.4529 -0.8830
H11 -0.1444 2.1170 0.0006   -0.1254 -2.1182 0.0006
H12 -2.6489 -0.7766 0.9314   -2.6557 0.7528 0.9314
H13 -2.6508 -0.7772 -0.9297   -2.6577 0.7534 -0.9296
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5260 1.5126 2.5028 3.7001 1.0974 1.0974 2.1687 2.1681 2.1687 2.2346 4.3325 4.3341
C2 1.5260 2.5455 2.8882 3.6944 2.1621 2.1620 1.0934 1.0934 1.0934 3.5363 4.2225 4.2240
C3 1.5126 2.5455 1.3148 2.6294 2.1302 2.1300 2.8099 3.4863 2.8101 1.0900 3.3221 3.3236
C4 2.5028 2.8882 1.3148 1.3146 3.2004 3.2009 2.8406 3.9710 2.8403 2.0666 2.0932 2.0934
C5 3.7001 3.6944 2.6294 1.3146 4.4048 4.4046 3.4181 4.7775 3.4187 3.2885 1.0863 1.0862
H6 1.0974 2.1621 2.1302 3.2004 4.4048 1.7551 3.0738 2.4950 2.5196 2.5504 5.1820 4.8583
H7 1.0974 2.1620 2.1300 3.2009 4.4046 1.7551 2.5198 2.4948 3.0737 2.5500 4.8562 5.1832
H8 2.1687 1.0934 2.8099 2.8406 3.4181 3.0738 2.5198 1.7749 1.7657 3.8328 3.6744 4.0984
H9 2.1681 1.0934 3.4863 3.9710 4.7775 2.4950 2.4948 1.7749 1.7748 4.3771 5.2680 5.2695
H10 2.1687 1.0934 2.8101 2.8403 3.4187 2.5196 3.0737 1.7657 1.7748 3.8331 4.0980 3.6766
H11 2.2346 3.5363 1.0900 2.0666 3.2885 2.5504 2.5500 3.8328 4.3771 3.8331 3.9385 3.9400
H12 4.3325 4.2225 3.3221 2.0932 1.0863 5.1820 4.8562 3.6744 5.2680 4.0980 3.9385 1.8610
H13 4.3341 4.2240 3.3236 2.0934 1.0862 4.8583 5.1832 4.0984 5.2695 3.6766 3.9400 1.8610
Maximum atom distance is 5.2695Å between atoms H9 and H13.
picture of 1,2-Pentadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C4 124.402 C2 C1 C3 113.802
C3 C4 C5 179.863
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.694 C1 C2 H9 110.644
C1 C2 H10 110.689 C1 C3 H11 117.402
C2 C1 H6 109.928 C2 C1 H7 109.925
C3 C1 H6 108.352 C3 C1 H7 108.343
C4 C3 H11 118.196 C4 C5 H12 121.051
C4 C5 H13 121.070 H6 C1 H7 106.195
H8 C2 H9 108.512 H8 C2 H10 107.694
H9 C2 H10 108.513 H12 C5 H13 117.879

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.